bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate

C36H46O16V4-6 — CID 139138901

IUPACbis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCC(C[O-])(C[O-])C[O-].CCC(C[O-])(C[O-])C[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[O-2].[V+4].[V+4].[V].[V]
InChIInChI=1S/2C7H6O2.2C6H11O3.2C5H8O2.2O.4V/c2*8-7(9)6-4-2-1-3-5-6;2*1-2-6(3-7,4-8)5-9;2*1-4(6)3-5(2)7;;;;;;/h2*1-5H,(H,8,9);2*2-5H2,1H3;2*3,6H,1-2H3;;;;;;/q;;2*-3;;;2*-2;;;2*+4/p-4/b;;;;2*4-3-;;;;;;
InChIKeyRGBOVIXWOHHDOE-UJNKWSSTSA-J
MW938.52 g/mol
LogP-5.54
Rot. Bonds12

About bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate

bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate (PubChem CID 139138901) has the molecular formula C36H46O16V4-6 and a molecular weight of 938.52 g/mol. Its IUPAC name is bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate.

Molecular Properties

Compound Namebis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate
PubChem CID139138901
Molecular FormulaC36H46O16V4-6
Molecular Weight938.52 g/mol
Exact Mass938.06
IUPAC Namebis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCC(C[O-])(C[O-])C[O-].CCC(C[O-])(C[O-])C[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[O-2].[V+4].[V+4].[V].[V]
InChIInChI=1S/2C7H6O2.2C6H11O3.2C5H8O2.2O.4V/c2*8-7(9)6-4-2-1-3-5-6;2*1-2-6(3-7,4-8)5-9;2*1-4(6)3-5(2)7;;;;;;/h2*1-5H,(H,8,9);2*2-5H2,1H3;2*3,6H,1-2H3;;;;;;/q;;2*-3;;;2*-2;;;2*+4/p-4/b;;;;2*4-3-;;;;;;
InChIKeyRGBOVIXWOHHDOE-UJNKWSSTSA-J
XLogP-5.54
TPSA355.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.52
LogP ≤ 5-5.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate?
The IUPAC name of bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate (CID 139138901) is bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate.
What is the SMILES notation for bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate?
The canonical SMILES for bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCC(C[O-])(C[O-])C[O-].CCC(C[O-])(C[O-])C[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[O-2].[O-2].[V+4].[V+4].[V].[V].
What is the InChIKey of bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate?
The InChIKey is RGBOVIXWOHHDOE-UJNKWSSTSA-J. The full InChI is InChI=1S/2C7H6O2.2C6H11O3.2C5H8O2.2O.4V/c2*8-7(9)6-4-2-1-3-5-6;2*1-2-6(3-7,4-8)5-9;2*1-4(6)3-5(2)7;;;;;;/h2*1-5H,(H,8,9);2*2-5H2,1H3;2*3,6H,1-2H3;;;;;;/q;;2*-3;;;2*-2;;;2*+4/p-4/b;;;;2*4-3-;;;;;;.
What are the key properties of bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate?
bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate has a molecular weight of 938.52 g/mol, XLogP of -5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-2-(oxidomethyl)propane-1,3-diolate);bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(vanadium);bis(vanadium(4+));dibenzoate is sourced from PubChem (CID 139138901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).